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Molecule
Carnosine
CAS: 305-84-0 · C9H14N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 305-84-0
- Molecular Formula
- C9H14N4O3
- Molecular Mass
- 226.24 g/mol
Identifiers
CAS Registry Number
305-84-0
SMILES
NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
CQOVPNPJLQNMDC-ZETCQYMHSA-N
InChI
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Names and Synonyms
- Carnosine Synonym
- L-Histidine, β-alanyl- Synonym
- Carnosine Synonym
- β-Alanyl-L-histidine Synonym
- β-Alanylhistidine Synonym
- Ignotine Synonym
- L-Carnosine Synonym
- Karnozin Synonym
- N-(β-Alanyl)-L-histidine Synonym
- NSC 524045 Synonym
- Sevitin Synonym
- 2: PN: WO2009033754 PAGE: 98 claimed protein Synonym
- Ignotin Synonym
- Dragosine Synonym
- (2S)-2-(3-Aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid Synonym
- (2S)-2-(3-Aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.24 g/mol | CAS Common Chemistry |
| 226.23600000000002 g/mol | RDKit | |
| 226.236 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carnosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)CCN)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | L-Carnosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.58999999999999 Ų | RDKit |
| 124.59 Ų | RDKit | |
| 120.3 Ų | chempirical lib | |
| LogP | -0.28930000000000083 | RDKit |
| -0.2893 | RDKit | |
| Molar Refractivity | 57.45070000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 226.106590308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 226.24 g/mol. Edit any field — others recompute live.
